Inheritance diagram for sc::MP2R12EnergyUtil_Diag_SameSpin:

Public Member Functions
	MP2R12EnergyUtil_Diag_SameSpin (const RefSCDimension &oodim, const RefSCDimension &xydim, const RefSCDimension &f12dim, const unsigned int nocc_act)
	oodim is a dimension of ij (active occupied pairs) xydim is a dimension of xy (orbital products used to generate geminal space) f12dim is has rank nf12*nxy.

unsigned int	nrowblks (const RefSCMatrix &A) const
	Number of oo blocks in row dimension of A.

unsigned int	ncolblks (const RefSCMatrix &A) const
	Number of oo blocks in column dimension of A.

unsigned int	nblks (const RefSymmSCMatrix &A) const
	Number of oo blocks in dimension of A.

void	get (unsigned int ij, const RefSCMatrix &A, const RefSCVector &Aij) const
	gets ij block of A

void	get (unsigned int ij, const RefSCMatrix &A, const RefSCMatrix &Aij) const
	gets ij block of A

void	get (unsigned int ij, const RefSymmSCMatrix &A, const RefSymmSCMatrix &Aij) const
	gets ij block of A

void	get (unsigned int ij, const RefDiagSCMatrix &A, const RefDiagSCMatrix &Aij) const
	gets ij block of A

void	put (unsigned int ij, const RefSCMatrix &A, const RefSCVector &Aij) const
	puts ij block into A

void	put (unsigned int ij, const RefSCMatrix &A, const RefSCMatrix &Aij) const
	puts ij block into A

void	put (unsigned int ij, const RefSymmSCMatrix &A, const RefSymmSCMatrix &Aij) const
	puts ij block into A

void	put (unsigned int ij, const RefDiagSCMatrix &A, const RefDiagSCMatrix &Aij) const
	puts ij block into A

void	invert (RefSymmSCMatrix &A) const
	Inverts A in-place.

RefDiagSCMatrix	eigenvalues (const RefSymmSCMatrix &A) const
	Computes eigenvalues of A.

void	diagonalize (const RefSymmSCMatrix &A, RefDiagSCMatrix &evals, RefSCMatrix &evecs) const
	Computes eigenvalues and eigenvectors of A. evals and evecs don't have to be allocated.

void	transform (const RefSymmSCMatrix &B, const RefDiagSCMatrix &A, const RefSCMatrix &U) const
	B = U * A * U.t()

void	solve_linear_system (const RefSymmSCMatrix &A, RefSCMatrix &X, const RefSCMatrix &B) const
	Solves A*X = B.

void	solve_linear_system (unsigned int ij, const RefSymmSCMatrix &A, RefSCMatrix &X, const RefSCMatrix &B) const

void	times (const RefSymmSCMatrix &A, const RefSCMatrix &x, RefSCMatrix &y) const
	computes y = A x

void	times (unsigned int ij, const RefSymmSCMatrix &A, const RefSCMatrix &x, RefSCMatrix &y) const
	computes y = A x

RefSCVector	dot_product (const RefSCMatrix &A, const RefSCMatrix &B) const
	Computes "dot" product of A and B: tr[i] = sum_j A[j][i] B[j][i].

void	print (const char *label, const RefSCMatrix &A, std::ostream &os=ExEnv::out0()) const
	Prints A.

void	print (const char *label, const RefSymmSCMatrix &A, std::ostream &os=ExEnv::out0()) const
	Prints A.

void	print (const char *label, const RefDiagSCMatrix &A, std::ostream &os=ExEnv::out0()) const
	Prints A.

Public Member Functions inherited from sc::MP2R12EnergyUtil_Diag
	MP2R12EnergyUtil_Diag (const RefSCDimension &oodim, const RefSCDimension &xydim, const RefSCDimension &f12dim, const unsigned int nocc_act)

void	check_dims (const RefSCMatrix &A) const
	Checks if matrix A has proper dimensions. Throw, if not.

void	check_dims (const RefSymmSCMatrix &A) const
	Checks if matrix A has proper dimensions. Throw, if not.

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types.

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const
	Return 1 if the object is managed. Otherwise return 0.

Additional Inherited Members
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Protected Attributes inherited from sc::MP2R12EnergyUtil_Diag
unsigned int	nocc_act_
	number of active occupied orbitals

RefSCDimension	oodim_
	number of ij pairs

RefSCDimension	xydim_
	number of xy pairs

RefSCDimension	f12dim_
	number of geminals per pair times number of xy pairs

RefSCDimension	gdim_
	number of geminals

unsigned int	nf12_
	number of geminals

Constructor & Destructor Documentation

◆ MP2R12EnergyUtil_Diag_SameSpin()

sc::MP2R12EnergyUtil_Diag_SameSpin::MP2R12EnergyUtil_Diag_SameSpin	(	const RefSCDimension &	oodim,
		const RefSCDimension &	xydim,
		const RefSCDimension &	f12dim,
		const unsigned int	nocc_act )

oodim is a dimension of ij (active occupied pairs) xydim is a dimension of xy (orbital products used to generate geminal space) f12dim is has rank nf12*nxy.

nocc_act is the number of active occupied orbitals.

Member Function Documentation

◆ diagonalize()

void sc::MP2R12EnergyUtil_Diag_SameSpin::diagonalize	(	const RefSymmSCMatrix &	A,
		RefDiagSCMatrix &	evals,
		RefSCMatrix &	evecs ) const

virtual

Computes eigenvalues and eigenvectors of A. evals and evecs don't have to be allocated.

Implements sc::MP2R12EnergyUtil_Diag.

◆ dot_product()

RefSCVector sc::MP2R12EnergyUtil_Diag_SameSpin::dot_product	(	const RefSCMatrix &	A,
		const RefSCMatrix &	B ) const

virtual

Computes "dot" product of A and B: tr[i] = sum_j A[j][i] B[j][i].

Implements sc::MP2R12EnergyUtil_Diag.

◆ eigenvalues()

RefDiagSCMatrix sc::MP2R12EnergyUtil_Diag_SameSpin::eigenvalues ( const RefSymmSCMatrix & A ) const

virtual

Computes eigenvalues of A.

Implements sc::MP2R12EnergyUtil_Diag.

◆ get() [1/4]

void sc::MP2R12EnergyUtil_Diag_SameSpin::get	(	unsigned int	ij,
		const RefDiagSCMatrix &	A,
		const RefDiagSCMatrix &	Aij ) const

virtual

gets ij block of A

Implements sc::MP2R12EnergyUtil_Diag.

◆ get() [2/4]

void sc::MP2R12EnergyUtil_Diag_SameSpin::get	(	unsigned int	ij,
		const RefSCMatrix &	A,
		const RefSCMatrix &	Aij ) const

virtual

gets ij block of A

Implements sc::MP2R12EnergyUtil_Diag.

◆ get() [3/4]

void sc::MP2R12EnergyUtil_Diag_SameSpin::get	(	unsigned int	ij,
		const RefSCMatrix &	A,
		const RefSCVector &	Aij ) const

virtual

gets ij block of A

Implements sc::MP2R12EnergyUtil_Diag.

◆ get() [4/4]

void sc::MP2R12EnergyUtil_Diag_SameSpin::get	(	unsigned int	ij,
		const RefSymmSCMatrix &	A,
		const RefSymmSCMatrix &	Aij ) const

virtual

gets ij block of A

Implements sc::MP2R12EnergyUtil_Diag.

◆ invert()

void sc::MP2R12EnergyUtil_Diag_SameSpin::invert ( RefSymmSCMatrix & A ) const

virtual

Inverts A in-place.

Implements sc::MP2R12EnergyUtil_Diag.

◆ print() [1/3]

void sc::MP2R12EnergyUtil_Diag_SameSpin::print	(	const char *	label,
		const RefDiagSCMatrix &	A,
		std::ostream &	os = ExEnv::out0() ) const

virtual

Prints A.

Implements sc::MP2R12EnergyUtil_Diag.

◆ print() [2/3]

void sc::MP2R12EnergyUtil_Diag_SameSpin::print	(	const char *	label,
		const RefSCMatrix &	A,
		std::ostream &	os = ExEnv::out0() ) const

virtual

Prints A.

Implements sc::MP2R12EnergyUtil_Diag.

◆ print() [3/3]

void sc::MP2R12EnergyUtil_Diag_SameSpin::print	(	const char *	label,
		const RefSymmSCMatrix &	A,
		std::ostream &	os = ExEnv::out0() ) const

virtual

Prints A.

Implements sc::MP2R12EnergyUtil_Diag.

◆ put() [1/4]

void sc::MP2R12EnergyUtil_Diag_SameSpin::put	(	unsigned int	ij,
		const RefDiagSCMatrix &	A,
		const RefDiagSCMatrix &	Aij ) const

virtual

puts ij block into A

Implements sc::MP2R12EnergyUtil_Diag.

◆ put() [2/4]

void sc::MP2R12EnergyUtil_Diag_SameSpin::put	(	unsigned int	ij,
		const RefSCMatrix &	A,
		const RefSCMatrix &	Aij ) const

virtual

puts ij block into A

Implements sc::MP2R12EnergyUtil_Diag.

◆ put() [3/4]

void sc::MP2R12EnergyUtil_Diag_SameSpin::put	(	unsigned int	ij,
		const RefSCMatrix &	A,
		const RefSCVector &	Aij ) const

virtual

puts ij block into A

Implements sc::MP2R12EnergyUtil_Diag.

◆ put() [4/4]

void sc::MP2R12EnergyUtil_Diag_SameSpin::put	(	unsigned int	ij,
		const RefSymmSCMatrix &	A,
		const RefSymmSCMatrix &	Aij ) const

virtual

puts ij block into A

Implements sc::MP2R12EnergyUtil_Diag.

◆ solve_linear_system() [1/2]

void sc::MP2R12EnergyUtil_Diag_SameSpin::solve_linear_system	(	const RefSymmSCMatrix &	A,
		RefSCMatrix &	X,
		const RefSCMatrix &	B ) const

virtual

Solves A*X = B.

Implements sc::MP2R12EnergyUtil_Diag.

◆ solve_linear_system() [2/2]

void sc::MP2R12EnergyUtil_Diag_SameSpin::solve_linear_system	(	unsigned int	ij,
		const RefSymmSCMatrix &	A,
		RefSCMatrix &	X,
		const RefSCMatrix &	B ) const

virtual

Implements sc::MP2R12EnergyUtil_Diag.

◆ times() [1/2]

void sc::MP2R12EnergyUtil_Diag_SameSpin::times	(	const RefSymmSCMatrix &	A,
		const RefSCMatrix &	x,
		RefSCMatrix &	y ) const

virtual

computes y = A x

Implements sc::MP2R12EnergyUtil_Diag.

◆ times() [2/2]

void sc::MP2R12EnergyUtil_Diag_SameSpin::times	(	unsigned int	ij,
		const RefSymmSCMatrix &	A,
		const RefSCMatrix &	x,
		RefSCMatrix &	y ) const

virtual

computes y = A x

Implements sc::MP2R12EnergyUtil_Diag.

◆ transform()

void sc::MP2R12EnergyUtil_Diag_SameSpin::transform	(	const RefSymmSCMatrix &	B,
		const RefDiagSCMatrix &	A,
		const RefSCMatrix &	U ) const

virtual

B = U * A * U.t()

Implements sc::MP2R12EnergyUtil_Diag.

The documentation for this class was generated from the following file:

src/lib/chemistry/qc/mbptr12/mp2r12_energy_util.h

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

◆ MP2R12EnergyUtil_Diag_SameSpin()

Member Function Documentation

◆ diagonalize()

◆ dot_product()

◆ eigenvalues()

◆ get() [1/4]

◆ get() [2/4]

◆ get() [3/4]

◆ get() [4/4]

◆ invert()

◆ print() [1/3]

◆ print() [2/3]

◆ print() [3/3]

◆ put() [1/4]

◆ put() [2/4]

◆ put() [3/4]

◆ put() [4/4]

◆ solve_linear_system() [1/2]

◆ solve_linear_system() [2/2]

◆ times() [1/2]

◆ times() [2/2]

◆ transform()